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DOE OSTI2020

Materials Data on La3CuSnS7 by Materials Project

La3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.35 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.38 Å) and three longer (2.42 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three equivalent La3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Sn4+ atom.

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Materials Data on Ce3CuSnS7 by Materials Project

Ce3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.82–3.36 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.40 Å) and three longer (2.44 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Ce3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Sn4+ atom.

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Materials Data on Hf3(Bi5Cl9)2 by Materials Project

Hf3BiCl18(Bi)9 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two Bi clusters and two Hf3BiCl18 clusters. In each Bi cluster, there are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.12–3.24 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.13 Å) and one longer (3.18 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Bi atoms. In each Hf3BiCl18 cluster, Hf is bonded in an octahedral geometry to six Cl atoms. There are a spread of Hf–Cl bond distances ranging from 2.38–2.56 Å. Bi is bonded in a trigonal planar geometry to three equivalent Cl atoms. All Bi–Cl bond lengths are 2.75 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to one Hf and one Bi atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Hf atom.

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Materials Data on U3Cu2Se7 by Materials Project

Cu2U3Se7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.79–3.23 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.39 Å) and one longer (2.42 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.34 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent U4+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent U4+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent U4+ and one Cu1+ atom.

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Materials Data on Ce3CuSnSe7 by Materials Project

Ce3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.95–3.48 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.57 Å) and three longer (2.60 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Ce3+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Sn4+ atom.

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Materials Data on La3AgSnS7 by Materials Project

La3AgSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.31 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Ag–S bond lengths are 2.47 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.38 Å) and three longer (2.43 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent La3+ and one Sn4+ atom.

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Materials Data on SrAl2O4 by Materials Project

SrAl2O4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.73 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with twelve AlO4 tetrahedra. There are three shorter (2.54 Å) and three longer (2.68 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.03 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–70°. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–76°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms.

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Materials Data on Sm3CuSiS7 by Materials Project

Sm3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.12 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm3+ and one Si4+ atom.

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Materials Data on Nd3CuGeS7 by Materials Project

Nd3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.18 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge4+ atom.

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Materials Data on Ho3CuSnS7 by Materials Project

Ho3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.14 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.41 Å) and three longer (2.42 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ho3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Ho3+ and one Sn4+ atom.

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Materials Data on Tb3CuSnS7 by Materials Project

Tb3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.14 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.40 Å) and three longer (2.42 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Sn4+ atom.

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Materials Data on NaSiBO4 by Materials Project

NaBSiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.60–2.70 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra, edges with three equivalent BO4 tetrahedra, and a faceface with one NaO6 octahedra. There are three shorter (2.28 Å) and three longer (2.41 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent BO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are three shorter (2.41 Å) and three longer (2.60 Å) Na–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–84°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom.

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Materials Data on Er3CuGeS7 by Materials Project

Er3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.34 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Er3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Er3+ and one Ge4+ atom.

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Materials Data on Na3TmSi2O7 by Materials Project

Na3TmSi2O7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one TmO6 octahedra, a cornercorner with one TmO6 pentagonal pyramid, corners with two equivalent NaO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one TmO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.59 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one TmO6 octahedra, a cornercorner with one TmO6 pentagonal pyramid, corners with two equivalent NaO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one TmO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.53 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.28 Å. There are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with three equivalent NaO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.22 Å) and three longer (2.23 Å) Tm–O bond lengths. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 pentagonal pyramids that share corners with six NaO4 tetrahedra and corners with six SiO4 tetrahedra. All Tm–O bond lengths are 2.26 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with three equivalent NaO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.22 Å) and three longer (2.24 Å) Tm–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TmO6 octahedra, a cornercorner with one TmO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TmO6 octahedra, a cornercorner with one TmO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tm3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Tm3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded to two Na1+, one Tm3+, and one Si4+ atom to form distorted corner-sharing ONa2TmSi tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tm3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tm3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tm3+, and one Si4+ atom.

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Materials Data on Ho3CuGeS7 by Materials Project

Ho3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.30 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ho3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Ho3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Ge4+ atom.

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Materials Data on Pr3CuSiS7 by Materials Project

Pr3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.11 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom.

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Materials Data on Sm3CuGeS7 by Materials Project

Sm3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.25 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Cu1+ atom.

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Materials Data on Y3CuGeS7 by Materials Project

Y3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.24 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.24 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Ge4+ atom.

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